3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

C16H14F2N4 — CID 86788070

IUPAC3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C16H14F2N4/c1-22-10-20-21-16(22)9-19-13-5-6-14(15(18)8-13)11-3-2-4-12(17)7-11/h2-8,10,19H,9H2,1H3
InChIKeyHDAPHFQTDIRDPH-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.37
Rot. Bonds4

About 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 86788070) has the molecular formula C16H14F2N4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID86788070
Molecular FormulaC16H14F2N4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C16H14F2N4/c1-22-10-20-21-16(22)9-19-13-5-6-14(15(18)8-13)11-3-2-4-12(17)7-11/h2-8,10,19H,9H2,1H3
InChIKeyHDAPHFQTDIRDPH-UHFFFAOYSA-N
XLogP3.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115969661
2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 86783787
2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
2-fluoro-1,4-bis(3-fluorophenyl)benzene
CID 58392571
4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbonitrile
CID 62924484
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 75496081
3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 104937867
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenylphenyl)methanamine
CID 47059707
5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbonitrile
CID 115487649

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 86788070) is 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1CNc1ccc(-c2cccc(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is HDAPHFQTDIRDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4/c1-22-10-20-21-16(22)9-19-13-5-6-14(15(18)8-13)11-3-2-4-12(17)7-11/h2-8,10,19H,9H2,1H3.
What are the key properties of 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 300.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 86788070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).